ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

C16H24O8 — CID 11348491

IUPACethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H24O8/c1-5-19-10(17)8-16(14(18)20-6-2)7-9-11(23-16)12-13(21-9)24-15(3,4)22-12/h9,11-13H,5-8H2,1-4H3/t9-,11+,12-,13-,16+/m1/s1
InChIKeyMQTHRABSLZFZNO-NDPRJGJWSA-N
MW344.36 g/mol
LogP0.91
Rot. Bonds5

About ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 11348491) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID11348491
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nameethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H24O8/c1-5-19-10(17)8-16(14(18)20-6-2)7-9-11(23-16)12-13(21-9)24-15(3,4)22-12/h9,11-13H,5-8H2,1-4H3/t9-,11+,12-,13-,16+/m1/s1
InChIKeyMQTHRABSLZFZNO-NDPRJGJWSA-N
XLogP0.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

[4-[3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-3-methoxybutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methyl-2-(2-methylpropyl)pentanoate
CID 90990878
(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
CID 101307855
[(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
CID 118566849
propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
CID 118566850
(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 11734627
ethyl (1R,2R,6R,8S,10R)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11783291
ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
(1S,3R,4S,7S,8S,10R)-7,10-dihydroxy-8-(hydroxymethyl)-3-methyl-4-propan-2-yl-2,5,9-trioxatricyclo[5.2.1.04,10]decan-6-one
CID 101581321
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 134830710
ethyl (1'R,3'R,3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 134930824
[(1S,7R,8S,9R,11S)-9-tert-butyl-9-hydroxy-2,6,13-trioxo-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] acetate
CID 134980079
dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020849

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 11348491) is ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is CCOC(=O)C[C@]1(C(=O)OCC)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is MQTHRABSLZFZNO-NDPRJGJWSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-19-10(17)8-16(14(18)20-6-2)7-9-11(23-16)12-13(21-9)24-15(3,4)22-12/h9,11-13H,5-8H2,1-4H3/t9-,11+,12-,13-,16+/m1/s1.
What are the key properties of ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 11348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).